CID 12497338

70353-45-6

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(=O)CCC(=O)C1CC2CC1C=C2

InChI

InChI=1S/C12H16O2/c1-8(13)2-5-12(14)11-7-9-3-4-10(11)6-9/h3-4,9-11H,2,5-7H2,1H3

InChIKey

SOUKUPRSHRMDND-UHFFFAOYSA-N

Compound name

1-(2-bicyclo[2.2.1]hept-5-enyl)pentane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 192.11504 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.122316	147.5
[M+Na]+	215.104258	153.9
[M-H]-	191.107764	150.2
[M+NH4]+	210.148863	172.0
[M+K]+	231.078198	151.9
[M+H-H2O]+	175.112300	143.2
[M+HCOO]-	237.113241	167.9
[M+CH3COO]-	251.128891	185.3
[M+Na-2H]-	213.089706	148.1
[M]+	192.11449142	148.3
[M]-	192.11558858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe